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CAS 126443-09-2 (2E)-1-(4-aminophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one molecular structure lightbox
CAS RN: 126443-09-2

(2E)-1-(4-aminophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one

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Batchno.20250808 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS126443-09-2
  • Purity/Analytical Methods: >99.0%
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126443-09-2 / (E)-1-(4-aminophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one

Standard CAS: 126443-09-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
126443-09-2
Multi CAS
No
Molecular Formula
C17H18N2O
Molecular Weight
266.340000
Exact Mass
266.141913
SMILES
CN(C)C1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)N
InChI
InChI=1S/C17H18N2O/c1-19(2)16-10-3-13(4-11-16)5-12-17(20)14-6-8-15(18)9-7-14/h3-12H,18H2,1-2H3/b12-5+
InChIKey
BJWWWAZDCHGYTO-LFYBBSHMSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
84.99
TPSA
46.33

LogP / Solubility

WLOGP
3.23
MLOGP
2.85
XLogP3
2.5
Consensus LogP
2.86
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.55
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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